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Theoretical Elucidation on Different Lipid‐Oxidation Potentials of Aminoxyl Antioxidants
Author(s) -
Wang LanFen,
Zhang HongYu
Publication year - 2003
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20030211229
Subject(s) - chemistry , dissociation (chemistry) , density functional theory , bond dissociation energy , lipid oxidation , computational chemistry , organic chemistry , photochemistry , antioxidant
To elucidate the different lipid‐oxidation potentials of aminoxyl antioxidants, a kind of combined density functional theory (DFT) method was employed to calculate CH bond dissociation enthalpies (BDEs) of a model linoleic acid (LH) and OH BDEs of hydrogenated aminoxyls. The higher the OH BDE is, the more potent the aminoxyl to abstract the H‐atom from LH and the stronger the LH‐oxidation potential. Accordingly, the prooxidant activity differences of aminoxyls were elucidated by the different OH BDEs of hydrogenated aminoxyls, which were further clarified in terms of distinct electronic effects of the substituents.